N-[3-(dimethylamino)-3-oxopropyl]-4-[(4-methoxy-7-azabicyclo[4.2.0]octa-1(8),2,4,6-tetraen-3-yl)amino]-N-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide

C25H28N6O3S — CID 123968613

IUPACN-[3-(dimethylamino)-3-oxopropyl]-4-[(4-methoxy-7-azabicyclo[4.2.0]octa-1(8),2,4,6-tetraen-3-yl)amino]-N-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide
SMILESCOc1cc2c(cc1Nc1ncnc3sc4c(c13)CCC(C(=O)N(C)CCC(=O)N(C)C)C4)=CN=2
InChIInChI=1S/C25H28N6O3S/c1-30(2)21(32)7-8-31(3)25(33)14-5-6-16-20(10-14)35-24-22(16)23(27-13-28-24)29-18-9-15-12-26-17(15)11-19(18)34-4/h9,11-14H,5-8,10H2,1-4H3,(H,27,28,29)
InChIKeyZMYCPEKCTQVHJD-UHFFFAOYSA-N
MW492.61 g/mol
LogP1.86
Rot. Bonds7

About N-[3-(dimethylamino)-3-oxopropyl]-4-[(4-methoxy-7-azabicyclo[4.2.0]octa-1(8),2,4,6-tetraen-3-yl)amino]-N-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide

N-[3-(dimethylamino)-3-oxopropyl]-4-[(4-methoxy-7-azabicyclo[4.2.0]octa-1(8),2,4,6-tetraen-3-yl)amino]-N-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide (PubChem CID 123968613) has the molecular formula C25H28N6O3S and a molecular weight of 492.61 g/mol. Its IUPAC name is N-[3-(dimethylamino)-3-oxopropyl]-4-[(4-methoxy-7-azabicyclo[4.2.0]octa-1(8),2,4,6-tetraen-3-yl)amino]-N-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide.

Molecular Properties

Compound NameN-[3-(dimethylamino)-3-oxopropyl]-4-[(4-methoxy-7-azabicyclo[4.2.0]octa-1(8),2,4,6-tetraen-3-yl)amino]-N-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide
PubChem CID123968613
Molecular FormulaC25H28N6O3S
Molecular Weight492.61 g/mol
Exact Mass492.19
IUPAC NameN-[3-(dimethylamino)-3-oxopropyl]-4-[(4-methoxy-7-azabicyclo[4.2.0]octa-1(8),2,4,6-tetraen-3-yl)amino]-N-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide
SMILESCOc1cc2c(cc1Nc1ncnc3sc4c(c13)CCC(C(=O)N(C)CCC(=O)N(C)C)C4)=CN=2
InChIInChI=1S/C25H28N6O3S/c1-30(2)21(32)7-8-31(3)25(33)14-5-6-16-20(10-14)35-24-22(16)23(27-13-28-24)29-18-9-15-12-26-17(15)11-19(18)34-4/h9,11-14H,5-8,10H2,1-4H3,(H,27,28,29)
InChIKeyZMYCPEKCTQVHJD-UHFFFAOYSA-N
XLogP1.86
TPSA100.02 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.61
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze N-[3-(dimethylamino)-3-oxopropyl]-4-[(4-methoxy-7-azabicyclo[4.2.0]octa-1(8),2,4,6-tetraen-3-yl)amino]-N-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide with MolForge

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Related Compounds

N-(2-hydroxyethyl)-4-[(6-methoxy-1H-isoindol-5-yl)amino]-N-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide
CID 157054248
(7S)-N-[2-(dimethylamino)-2-oxoethyl]-4-[(5-methoxy-1,2,3-benzothiadiazol-6-yl)amino]-N-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide
CID 118541487
(7S)-4-(4-amino-5-methanimidoyl-2-methoxyanilino)-N-[2-(dimethylamino)ethyl]-N-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide
CID 144847845
(7S)-N-[2-(dimethylamino)-2-oxoethyl]-4-[(6-methoxypyrazolo[1,5-a]pyridin-5-yl)amino]-N-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide
CID 121414426
(7S)-4-[(6-methoxy-1H-indazol-5-yl)amino]-N-methyl-N-(3,3,3-trifluoropropyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide
CID 118096422
4-[(6-methoxy-1H-indazol-5-yl)amino]-N-methyl-N-(3,3,3-trifluoropropyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide
CID 123343401
N-[2-(dimethylamino)-2-oxoethyl]-4-(3,4-dimethylanilino)-N-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide
CID 123603063
4-[2-(2-chloroethoxy)-4,5-dimethylanilino]-N,N-dimethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide
CID 123745939
(7S)-4-chloro-N-(2-methoxyethyl)-N-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide;(7S)-N-(2-methoxyethyl)-4-[(6-methoxy-1H-isoindol-5-yl)amino]-N-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide
CID 160549764
4-[(6-methoxy-1H-isoindol-5-yl)amino]-N,N-dimethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide;4-[(6-methoxy-1H-isoindol-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylic acid
CID 158986231
(7S)-N-(2,2-dimethylpropyl)-4-[(6-methoxy-1H-isoindol-5-yl)amino]-N-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide;(7S)-4-[(6-methoxy-1H-isoindol-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylic acid
CID 158103395
(7S)-4-[(5-methoxy-1,2,3-benzothiadiazol-6-yl)amino]-N,N-dimethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide;(7S)-4-[(5-methoxy-1,2,3-benzothiadiazol-6-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylic acid
CID 158155309

Frequently Asked Questions

What is the IUPAC name of N-[3-(dimethylamino)-3-oxopropyl]-4-[(4-methoxy-7-azabicyclo[4.2.0]octa-1(8),2,4,6-tetraen-3-yl)amino]-N-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide?
The IUPAC name of N-[3-(dimethylamino)-3-oxopropyl]-4-[(4-methoxy-7-azabicyclo[4.2.0]octa-1(8),2,4,6-tetraen-3-yl)amino]-N-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide (CID 123968613) is N-[3-(dimethylamino)-3-oxopropyl]-4-[(4-methoxy-7-azabicyclo[4.2.0]octa-1(8),2,4,6-tetraen-3-yl)amino]-N-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide.
What is the SMILES notation for N-[3-(dimethylamino)-3-oxopropyl]-4-[(4-methoxy-7-azabicyclo[4.2.0]octa-1(8),2,4,6-tetraen-3-yl)amino]-N-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide?
The canonical SMILES for N-[3-(dimethylamino)-3-oxopropyl]-4-[(4-methoxy-7-azabicyclo[4.2.0]octa-1(8),2,4,6-tetraen-3-yl)amino]-N-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide is COc1cc2c(cc1Nc1ncnc3sc4c(c13)CCC(C(=O)N(C)CCC(=O)N(C)C)C4)=CN=2.
What is the InChIKey of N-[3-(dimethylamino)-3-oxopropyl]-4-[(4-methoxy-7-azabicyclo[4.2.0]octa-1(8),2,4,6-tetraen-3-yl)amino]-N-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide?
The InChIKey is ZMYCPEKCTQVHJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N6O3S/c1-30(2)21(32)7-8-31(3)25(33)14-5-6-16-20(10-14)35-24-22(16)23(27-13-28-24)29-18-9-15-12-26-17(15)11-19(18)34-4/h9,11-14H,5-8,10H2,1-4H3,(H,27,28,29).
What are the key properties of N-[3-(dimethylamino)-3-oxopropyl]-4-[(4-methoxy-7-azabicyclo[4.2.0]octa-1(8),2,4,6-tetraen-3-yl)amino]-N-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide?
N-[3-(dimethylamino)-3-oxopropyl]-4-[(4-methoxy-7-azabicyclo[4.2.0]octa-1(8),2,4,6-tetraen-3-yl)amino]-N-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide has a molecular weight of 492.61 g/mol, XLogP of 1.86, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(dimethylamino)-3-oxopropyl]-4-[(4-methoxy-7-azabicyclo[4.2.0]octa-1(8),2,4,6-tetraen-3-yl)amino]-N-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide is sourced from PubChem (CID 123968613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).