N-(3-aminopropyl)-N-[1-(3-benzyl-4-oxothieno[3,2-d]pyrimidin-2-yl)propyl]-4-methoxybenzamide

C27H30N4O3S — CID 54758035

IUPACN-(3-aminopropyl)-N-[1-(3-benzyl-4-oxothieno[3,2-d]pyrimidin-2-yl)propyl]-4-methoxybenzamide
SMILESCCC(c1nc2ccsc2c(=O)n1Cc1ccccc1)N(CCCN)C(=O)c1ccc(OC)cc1
InChIInChI=1S/C27H30N4O3S/c1-3-23(30(16-7-15-28)26(32)20-10-12-21(34-2)13-11-20)25-29-22-14-17-35-24(22)27(33)31(25)18-19-8-5-4-6-9-19/h4-6,8-14,17,23H,3,7,15-16,18,28H2,1-2H3
InChIKeyBGZZDTDZGABGIV-UHFFFAOYSA-N
MW490.63 g/mol
LogP4.46
Rot. Bonds10

About N-(3-aminopropyl)-N-[1-(3-benzyl-4-oxothieno[3,2-d]pyrimidin-2-yl)propyl]-4-methoxybenzamide

N-(3-aminopropyl)-N-[1-(3-benzyl-4-oxothieno[3,2-d]pyrimidin-2-yl)propyl]-4-methoxybenzamide (PubChem CID 54758035) has the molecular formula C27H30N4O3S and a molecular weight of 490.63 g/mol. Its IUPAC name is N-(3-aminopropyl)-N-[1-(3-benzyl-4-oxothieno[3,2-d]pyrimidin-2-yl)propyl]-4-methoxybenzamide.

Molecular Properties

Compound NameN-(3-aminopropyl)-N-[1-(3-benzyl-4-oxothieno[3,2-d]pyrimidin-2-yl)propyl]-4-methoxybenzamide
PubChem CID54758035
Molecular FormulaC27H30N4O3S
Molecular Weight490.63 g/mol
Exact Mass490.20
IUPAC NameN-(3-aminopropyl)-N-[1-(3-benzyl-4-oxothieno[3,2-d]pyrimidin-2-yl)propyl]-4-methoxybenzamide
SMILESCCC(c1nc2ccsc2c(=O)n1Cc1ccccc1)N(CCCN)C(=O)c1ccc(OC)cc1
InChIInChI=1S/C27H30N4O3S/c1-3-23(30(16-7-15-28)26(32)20-10-12-21(34-2)13-11-20)25-29-22-14-17-35-24(22)27(33)31(25)18-19-8-5-4-6-9-19/h4-6,8-14,17,23H,3,7,15-16,18,28H2,1-2H3
InChIKeyBGZZDTDZGABGIV-UHFFFAOYSA-N
XLogP4.46
TPSA90.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.63
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[(3-methoxyphenyl)methyl]-4-oxo-5-[(2-phenylacetyl)amino]-3H-thieno[2,3-d]pyrimidine-2-carboxamide
CID 59652324
2-[4-[4-(4-methoxy-3-methylbenzoyl)piperidin-1-yl]-4-oxobutyl]-7-methyl-3H-thieno[3,4-d]pyrimidin-4-one
CID 136175128
2-(4-methoxyphenyl)-6,7,8,9-tetrahydrothieno[3',2':4,5]pyrimido[1,2-a]azepin-11(5H)-one
CID 951414
3,4-Dihydro-N-[(3-methoxyphenyl)methyl]-4-oxothieno[3,2-d]pyrimidine-2-carboxamide
CID 136379658
2-(4-methoxyphenyl)-6,7-dihydropyrrolo[1,2-a]thieno[3,2-d]pyrimidin-9(5H)-one
CID 754503
N-(3-aminopropyl)-N-[1-[3-[(4-methoxyphenyl)methyl]-4-oxothieno[3,2-d]pyrimidin-2-yl]propyl]-4-methylbenzamide
CID 54757211
N-(3-aminopropyl)-N-[1-(3-benzyl-4-oxothieno[3,2-d]pyrimidin-2-yl)propyl]furan-2-carboxamide
CID 54758125
N-(3-aminopropyl)-N-[1-(3-benzyl-4-oxothieno[3,2-d]pyrimidin-2-yl)propyl]-1,3-benzodioxole-5-carboxamide
CID 54758306
2-{[3-(4-methoxybenzyl)-4-oxo-3,4-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl}-N-(2-methoxyphenyl)acetamide
CID 4557409
2-((3-(2-chlorobenzyl)-4-oxo-3,4-dihydrothieno[3,2-d]pyrimidin-2-yl)thio)-N-(4-methoxybenzyl)acetamide
CID 15988344
(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl (2S)-2-[(4-methoxybenzoyl)amino]-3-methylbutanoate
CID 135915046
2-[[3-[(4-Methoxyphenyl)methyl]-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 15993384

Frequently Asked Questions

What is the IUPAC name of N-(3-aminopropyl)-N-[1-(3-benzyl-4-oxothieno[3,2-d]pyrimidin-2-yl)propyl]-4-methoxybenzamide?
The IUPAC name of N-(3-aminopropyl)-N-[1-(3-benzyl-4-oxothieno[3,2-d]pyrimidin-2-yl)propyl]-4-methoxybenzamide (CID 54758035) is N-(3-aminopropyl)-N-[1-(3-benzyl-4-oxothieno[3,2-d]pyrimidin-2-yl)propyl]-4-methoxybenzamide.
What is the SMILES notation for N-(3-aminopropyl)-N-[1-(3-benzyl-4-oxothieno[3,2-d]pyrimidin-2-yl)propyl]-4-methoxybenzamide?
The canonical SMILES for N-(3-aminopropyl)-N-[1-(3-benzyl-4-oxothieno[3,2-d]pyrimidin-2-yl)propyl]-4-methoxybenzamide is CCC(c1nc2ccsc2c(=O)n1Cc1ccccc1)N(CCCN)C(=O)c1ccc(OC)cc1.
What is the InChIKey of N-(3-aminopropyl)-N-[1-(3-benzyl-4-oxothieno[3,2-d]pyrimidin-2-yl)propyl]-4-methoxybenzamide?
The InChIKey is BGZZDTDZGABGIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N4O3S/c1-3-23(30(16-7-15-28)26(32)20-10-12-21(34-2)13-11-20)25-29-22-14-17-35-24(22)27(33)31(25)18-19-8-5-4-6-9-19/h4-6,8-14,17,23H,3,7,15-16,18,28H2,1-2H3.
What are the key properties of N-(3-aminopropyl)-N-[1-(3-benzyl-4-oxothieno[3,2-d]pyrimidin-2-yl)propyl]-4-methoxybenzamide?
N-(3-aminopropyl)-N-[1-(3-benzyl-4-oxothieno[3,2-d]pyrimidin-2-yl)propyl]-4-methoxybenzamide has a molecular weight of 490.63 g/mol, XLogP of 4.46, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-aminopropyl)-N-[1-(3-benzyl-4-oxothieno[3,2-d]pyrimidin-2-yl)propyl]-4-methoxybenzamide is sourced from PubChem (CID 54758035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).