3-(8-methyl-4-oxo-5H-pyrimido[5,4-b]indol-3-yl)-N-(thiophen-2-ylmethyl)propanamide

C19H18N4O2S — CID 30848861

IUPAC3-(8-methyl-4-oxo-5H-pyrimido[5,4-b]indol-3-yl)-N-(thiophen-2-ylmethyl)propanamide
SMILESCc1ccc2[nH]c3c(=O)n(CCC(=O)NCc4cccs4)cnc3c2c1
InChIInChI=1S/C19H18N4O2S/c1-12-4-5-15-14(9-12)17-18(22-15)19(25)23(11-21-17)7-6-16(24)20-10-13-3-2-8-26-13/h2-5,8-9,11,22H,6-7,10H2,1H3,(H,20,24)
InChIKeyDTCYAIMWJADYII-UHFFFAOYSA-N
MW366.45 g/mol
LogP2.95
Rot. Bonds5

About 3-(8-methyl-4-oxo-5H-pyrimido[5,4-b]indol-3-yl)-N-(thiophen-2-ylmethyl)propanamide

3-(8-methyl-4-oxo-5H-pyrimido[5,4-b]indol-3-yl)-N-(thiophen-2-ylmethyl)propanamide (PubChem CID 30848861) has the molecular formula C19H18N4O2S and a molecular weight of 366.45 g/mol. Its IUPAC name is 3-(8-methyl-4-oxo-5H-pyrimido[5,4-b]indol-3-yl)-N-(thiophen-2-ylmethyl)propanamide.

Molecular Properties

Compound Name3-(8-methyl-4-oxo-5H-pyrimido[5,4-b]indol-3-yl)-N-(thiophen-2-ylmethyl)propanamide
PubChem CID30848861
Molecular FormulaC19H18N4O2S
Molecular Weight366.45 g/mol
Exact Mass366.12
IUPAC Name3-(8-methyl-4-oxo-5H-pyrimido[5,4-b]indol-3-yl)-N-(thiophen-2-ylmethyl)propanamide
SMILESCc1ccc2[nH]c3c(=O)n(CCC(=O)NCc4cccs4)cnc3c2c1
InChIInChI=1S/C19H18N4O2S/c1-12-4-5-15-14(9-12)17-18(22-15)19(25)23(11-21-17)7-6-16(24)20-10-13-3-2-8-26-13/h2-5,8-9,11,22H,6-7,10H2,1H3,(H,20,24)
InChIKeyDTCYAIMWJADYII-UHFFFAOYSA-N
XLogP2.95
TPSA79.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.45
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[3-(dimethylamino)propyl]-2-[(4-methyl-1-oxo-2,3,4,9-tetrahydropyrido[3,4-b]indole-6-carbonyl)amino]-1,3-thiazole-4-carboxamide
CID 44143533
1-[(2R)-4-benzoyl-2-methyl-piperazin-1-yl]-2-[7-(4-methyl-2-thienyl)-1H-pyrrolo[3,2-b]pyridin-3-yl]ethane-1,2-dione
CID 5280239
1-[(2R)-4-benzoyl-2-methyl-piperazin-1-yl]-2-[7-(2-thienyl)-1H-pyrrolo[3,2-b]pyridin-3-yl]ethane-1,2-dione
CID 5280242
1-(4-benzoylpiperazin-1-yl)-2-[7-(4-methyl-2-thienyl)-1H-pyrrolo[3,2-b]pyridin-3-yl]ethane-1,2-dione
CID 5280248
1-[(3R)-4-benzoyl-3-methyl-piperazin-1-yl]-2-[7-(2-thienyl)-1H-pyrrolo[3,2-b]pyridin-3-yl]ethane-1,2-dione
CID 71517705
1-[(3R)-4-benzoyl-3-methyl-piperazin-1-yl]-2-[7-(4-methyl-2-thienyl)-1H-pyrrolo[3,2-b]pyridin-3-yl]ethane-1,2-dione
CID 71517874
N,N-dihexyl-2-oxo-2-(2-thiophen-3-yl-1H-indol-3-yl)acetamide
CID 122183512
N-(3-fluoro-4-methylphenyl)-2-(9-fluoro-5-oxo-2,3-dihydro[1,3]thiazolo[3',2':1,2]pyrimido[5,4-b]indol-6(5H)-yl)acetamide
CID 1508312
9-methyl-2,3-dihydro[1,3]thiazolo[3',2':1,2]pyrimido[5,4-b]indol-5(6H)-one
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3-[2-[di(propan-2-yl)amino]ethyl]-5H-pyrimido[5,4-b]indol-4-one
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9H-3-Thia-4,9,10a-triazacyclopenta[b]fluoren-10-one, 1,2-dihydro-
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Frequently Asked Questions

What is the IUPAC name of 3-(8-methyl-4-oxo-5H-pyrimido[5,4-b]indol-3-yl)-N-(thiophen-2-ylmethyl)propanamide?
The IUPAC name of 3-(8-methyl-4-oxo-5H-pyrimido[5,4-b]indol-3-yl)-N-(thiophen-2-ylmethyl)propanamide (CID 30848861) is 3-(8-methyl-4-oxo-5H-pyrimido[5,4-b]indol-3-yl)-N-(thiophen-2-ylmethyl)propanamide.
What is the SMILES notation for 3-(8-methyl-4-oxo-5H-pyrimido[5,4-b]indol-3-yl)-N-(thiophen-2-ylmethyl)propanamide?
The canonical SMILES for 3-(8-methyl-4-oxo-5H-pyrimido[5,4-b]indol-3-yl)-N-(thiophen-2-ylmethyl)propanamide is Cc1ccc2[nH]c3c(=O)n(CCC(=O)NCc4cccs4)cnc3c2c1.
What is the InChIKey of 3-(8-methyl-4-oxo-5H-pyrimido[5,4-b]indol-3-yl)-N-(thiophen-2-ylmethyl)propanamide?
The InChIKey is DTCYAIMWJADYII-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N4O2S/c1-12-4-5-15-14(9-12)17-18(22-15)19(25)23(11-21-17)7-6-16(24)20-10-13-3-2-8-26-13/h2-5,8-9,11,22H,6-7,10H2,1H3,(H,20,24).
What are the key properties of 3-(8-methyl-4-oxo-5H-pyrimido[5,4-b]indol-3-yl)-N-(thiophen-2-ylmethyl)propanamide?
3-(8-methyl-4-oxo-5H-pyrimido[5,4-b]indol-3-yl)-N-(thiophen-2-ylmethyl)propanamide has a molecular weight of 366.45 g/mol, XLogP of 2.95, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(8-methyl-4-oxo-5H-pyrimido[5,4-b]indol-3-yl)-N-(thiophen-2-ylmethyl)propanamide is sourced from PubChem (CID 30848861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).