methyl 2-[2-[1-[(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-1-oxopropan-2-yl]sulfanyl-4-oxoquinazolin-3-yl]acetate

C24H24N4O4S2 — CID 24500444

IUPACmethyl 2-[2-[1-[(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-1-oxopropan-2-yl]sulfanyl-4-oxoquinazolin-3-yl]acetate
SMILESCOC(=O)Cn1c(SC(C)C(=O)Nc2sc3c(c2C#N)CCCCC3)nc2ccccc2c1=O
InChIInChI=1S/C24H24N4O4S2/c1-14(21(30)27-22-17(12-25)15-8-4-3-5-11-19(15)34-22)33-24-26-18-10-7-6-9-16(18)23(31)28(24)13-20(29)32-2/h6-7,9-10,14H,3-5,8,11,13H2,1-2H3,(H,27,30)
InChIKeyPZYBFTZYPUMQPZ-UHFFFAOYSA-N
MW496.61 g/mol
LogP3.89
Rot. Bonds6

About methyl 2-[2-[1-[(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-1-oxopropan-2-yl]sulfanyl-4-oxoquinazolin-3-yl]acetate

methyl 2-[2-[1-[(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-1-oxopropan-2-yl]sulfanyl-4-oxoquinazolin-3-yl]acetate (PubChem CID 24500444) has the molecular formula C24H24N4O4S2 and a molecular weight of 496.61 g/mol. Its IUPAC name is methyl 2-[2-[1-[(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-1-oxopropan-2-yl]sulfanyl-4-oxoquinazolin-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[2-[1-[(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-1-oxopropan-2-yl]sulfanyl-4-oxoquinazolin-3-yl]acetate
PubChem CID24500444
Molecular FormulaC24H24N4O4S2
Molecular Weight496.61 g/mol
Exact Mass496.12
IUPAC Namemethyl 2-[2-[1-[(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-1-oxopropan-2-yl]sulfanyl-4-oxoquinazolin-3-yl]acetate
SMILESCOC(=O)Cn1c(SC(C)C(=O)Nc2sc3c(c2C#N)CCCCC3)nc2ccccc2c1=O
InChIInChI=1S/C24H24N4O4S2/c1-14(21(30)27-22-17(12-25)15-8-4-3-5-11-19(15)34-22)33-24-26-18-10-7-6-9-16(18)23(31)28(24)13-20(29)32-2/h6-7,9-10,14H,3-5,8,11,13H2,1-2H3,(H,27,30)
InChIKeyPZYBFTZYPUMQPZ-UHFFFAOYSA-N
XLogP3.89
TPSA114.08 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.61
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze methyl 2-[2-[1-[(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-1-oxopropan-2-yl]sulfanyl-4-oxoquinazolin-3-yl]acetate with MolForge

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Launch Full Analysis

Related Compounds

N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-2-(4-methylquinolin-2-yl)sulfanylpropanamide
CID 71899257
2-[3-[(2S)-butan-2-yl]-4-oxoquinazolin-2-yl]sulfanyl-N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)acetamide
CID 41100977
(2S)-2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)propanamide
CID 41189030
methyl 2-[2-[(2R)-1-(cyclopentylamino)-1-oxopropan-2-yl]sulfanyl-4-oxoquinazolin-3-yl]acetate
CID 7647638
(2R)-2-(1H-benzimidazol-2-ylsulfanyl)-N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)propanamide
CID 40664878
methyl 2-[2-[(2R)-1-(azepan-1-yl)-1-oxopropan-2-yl]sulfanyl-4-oxoquinazolin-3-yl]acetate
CID 9309890
methyl 2-[4-oxo-2-[(2S)-1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl]sulfanylquinazolin-3-yl]acetate
CID 9309898
methyl 2-[2-[(2R)-1-(2-methylpropylamino)-1-oxopropan-2-yl]sulfanyl-4-oxoquinazolin-3-yl]acetate
CID 9309881
(2S)-2-benzylsulfanyl-N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)propanamide
CID 9459480
(2R)-N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 8977960
N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(4-methylquinolin-2-yl)sulfanylbutanamide
CID 46301909
N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 16531915

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-[1-[(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-1-oxopropan-2-yl]sulfanyl-4-oxoquinazolin-3-yl]acetate?
The IUPAC name of methyl 2-[2-[1-[(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-1-oxopropan-2-yl]sulfanyl-4-oxoquinazolin-3-yl]acetate (CID 24500444) is methyl 2-[2-[1-[(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-1-oxopropan-2-yl]sulfanyl-4-oxoquinazolin-3-yl]acetate.
What is the SMILES notation for methyl 2-[2-[1-[(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-1-oxopropan-2-yl]sulfanyl-4-oxoquinazolin-3-yl]acetate?
The canonical SMILES for methyl 2-[2-[1-[(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-1-oxopropan-2-yl]sulfanyl-4-oxoquinazolin-3-yl]acetate is COC(=O)Cn1c(SC(C)C(=O)Nc2sc3c(c2C#N)CCCCC3)nc2ccccc2c1=O.
What is the InChIKey of methyl 2-[2-[1-[(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-1-oxopropan-2-yl]sulfanyl-4-oxoquinazolin-3-yl]acetate?
The InChIKey is PZYBFTZYPUMQPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N4O4S2/c1-14(21(30)27-22-17(12-25)15-8-4-3-5-11-19(15)34-22)33-24-26-18-10-7-6-9-16(18)23(31)28(24)13-20(29)32-2/h6-7,9-10,14H,3-5,8,11,13H2,1-2H3,(H,27,30).
What are the key properties of methyl 2-[2-[1-[(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-1-oxopropan-2-yl]sulfanyl-4-oxoquinazolin-3-yl]acetate?
methyl 2-[2-[1-[(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-1-oxopropan-2-yl]sulfanyl-4-oxoquinazolin-3-yl]acetate has a molecular weight of 496.61 g/mol, XLogP of 3.89, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-[1-[(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-1-oxopropan-2-yl]sulfanyl-4-oxoquinazolin-3-yl]acetate is sourced from PubChem (CID 24500444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).