N-[2-(dimethylamino)-2-oxoethyl]-4-(3,4-dimethylanilino)-N-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide

C24H29N5O2S — CID 123603063

IUPACN-[2-(dimethylamino)-2-oxoethyl]-4-(3,4-dimethylanilino)-N-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide
SMILESCc1ccc(Nc2ncnc3sc4c(c23)CCC(C(=O)N(C)CC(=O)N(C)C)C4)cc1C
InChIInChI=1S/C24H29N5O2S/c1-14-6-8-17(10-15(14)2)27-22-21-18-9-7-16(11-19(18)32-23(21)26-13-25-22)24(31)29(5)12-20(30)28(3)4/h6,8,10,13,16H,7,9,11-12H2,1-5H3,(H,25,26,27)
InChIKeyCKSGICXDFBDSJW-UHFFFAOYSA-N
MW451.60 g/mol
LogP3.70
Rot. Bonds5

About N-[2-(dimethylamino)-2-oxoethyl]-4-(3,4-dimethylanilino)-N-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide

N-[2-(dimethylamino)-2-oxoethyl]-4-(3,4-dimethylanilino)-N-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide (PubChem CID 123603063) has the molecular formula C24H29N5O2S and a molecular weight of 451.60 g/mol. Its IUPAC name is N-[2-(dimethylamino)-2-oxoethyl]-4-(3,4-dimethylanilino)-N-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide.

Molecular Properties

Compound NameN-[2-(dimethylamino)-2-oxoethyl]-4-(3,4-dimethylanilino)-N-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide
PubChem CID123603063
Molecular FormulaC24H29N5O2S
Molecular Weight451.60 g/mol
Exact Mass451.20
IUPAC NameN-[2-(dimethylamino)-2-oxoethyl]-4-(3,4-dimethylanilino)-N-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide
SMILESCc1ccc(Nc2ncnc3sc4c(c23)CCC(C(=O)N(C)CC(=O)N(C)C)C4)cc1C
InChIInChI=1S/C24H29N5O2S/c1-14-6-8-17(10-15(14)2)27-22-21-18-9-7-16(11-19(18)32-23(21)26-13-25-22)24(31)29(5)12-20(30)28(3)4/h6,8,10,13,16H,7,9,11-12H2,1-5H3,(H,25,26,27)
InChIKeyCKSGICXDFBDSJW-UHFFFAOYSA-N
XLogP3.70
TPSA78.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.60
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-[2-(dimethylamino)-2-oxoethyl]-4-(3,4-dimethylanilino)-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-(dimethylamino)-2-oxoethyl]-N-methyl-4-[(2-oxo-3H-1,3-benzothiazol-6-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide
CID 90014995
(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)-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
ethyl 2-[4-(3,4-dimethylanilino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]acetate
CID 123356530
2-[methyl-[(7S)-4-(pyrazolo[1,5-a]pyridin-5-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carbonyl]amino]ethylcarbamic acid
CID 134587569
(7S)-N-(2-hydroxyethyl)-4-(1H-indazol-5-ylamino)-N-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide
CID 118096264
N-(2-hydroxyethyl)-4-(1H-indazol-5-ylamino)-N-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide
CID 90015167
4-(1H-indazol-5-ylamino)-N-methyl-N-prop-2-ynyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide
CID 72695335
(7S)-4-(1H-indazol-5-ylamino)-N-methyl-N-(2-methylpropyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide
CID 118096257
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
N,N-dimethyl-4-(pyrazolo[1,5-a]pyridin-5-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide
CID 121414486
N,N-dimethyl-4-[(2-oxo-3H-1-benzothiophen-6-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide;4-[(2-oxo-3H-1-benzothiophen-6-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylic acid
CID 159629055

Frequently Asked Questions

What is the IUPAC name of N-[2-(dimethylamino)-2-oxoethyl]-4-(3,4-dimethylanilino)-N-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide?
The IUPAC name of 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) is N-[2-(dimethylamino)-2-oxoethyl]-4-(3,4-dimethylanilino)-N-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide.
What is the SMILES notation for N-[2-(dimethylamino)-2-oxoethyl]-4-(3,4-dimethylanilino)-N-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide?
The canonical SMILES for N-[2-(dimethylamino)-2-oxoethyl]-4-(3,4-dimethylanilino)-N-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide is Cc1ccc(Nc2ncnc3sc4c(c23)CCC(C(=O)N(C)CC(=O)N(C)C)C4)cc1C.
What is the InChIKey of N-[2-(dimethylamino)-2-oxoethyl]-4-(3,4-dimethylanilino)-N-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide?
The InChIKey is CKSGICXDFBDSJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N5O2S/c1-14-6-8-17(10-15(14)2)27-22-21-18-9-7-16(11-19(18)32-23(21)26-13-25-22)24(31)29(5)12-20(30)28(3)4/h6,8,10,13,16H,7,9,11-12H2,1-5H3,(H,25,26,27).
What are the key properties of N-[2-(dimethylamino)-2-oxoethyl]-4-(3,4-dimethylanilino)-N-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide?
N-[2-(dimethylamino)-2-oxoethyl]-4-(3,4-dimethylanilino)-N-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide has a molecular weight of 451.60 g/mol, XLogP of 3.70, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(dimethylamino)-2-oxoethyl]-4-(3,4-dimethylanilino)-N-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide is sourced from PubChem (CID 123603063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).