N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-butyl-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide

C20H28N4O3S — CID 24979006

IUPACN-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-butyl-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide
SMILESCCCCN(C(=O)c1cc2c(s1)CCC2)c1c(N)n(CCCC)c(=O)[nH]c1=O
InChIInChI=1S/C20H28N4O3S/c1-3-5-10-23(19(26)15-12-13-8-7-9-14(13)28-15)16-17(21)24(11-6-4-2)20(27)22-18(16)25/h12H,3-11,21H2,1-2H3,(H,22,25,27)
InChIKeyDVLJLICAPBTHHH-UHFFFAOYSA-N
MW404.54 g/mol
LogP2.92
Rot. Bonds8

About N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-butyl-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide

N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-butyl-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide (PubChem CID 24979006) has the molecular formula C20H28N4O3S and a molecular weight of 404.54 g/mol. Its IUPAC name is N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-butyl-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-butyl-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide
PubChem CID24979006
Molecular FormulaC20H28N4O3S
Molecular Weight404.54 g/mol
Exact Mass404.19
IUPAC NameN-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-butyl-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide
SMILESCCCCN(C(=O)c1cc2c(s1)CCC2)c1c(N)n(CCCC)c(=O)[nH]c1=O
InChIInChI=1S/C20H28N4O3S/c1-3-5-10-23(19(26)15-12-13-8-7-9-14(13)28-15)16-17(21)24(11-6-4-2)20(27)22-18(16)25/h12H,3-11,21H2,1-2H3,(H,22,25,27)
InChIKeyDVLJLICAPBTHHH-UHFFFAOYSA-N
XLogP2.92
TPSA101.19 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.54
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-butyl-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide?
The IUPAC name of N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-butyl-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide (CID 24979006) is N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-butyl-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide.
What is the SMILES notation for N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-butyl-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide?
The canonical SMILES for N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-butyl-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide is CCCCN(C(=O)c1cc2c(s1)CCC2)c1c(N)n(CCCC)c(=O)[nH]c1=O.
What is the InChIKey of N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-butyl-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide?
The InChIKey is DVLJLICAPBTHHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N4O3S/c1-3-5-10-23(19(26)15-12-13-8-7-9-14(13)28-15)16-17(21)24(11-6-4-2)20(27)22-18(16)25/h12H,3-11,21H2,1-2H3,(H,22,25,27).
What are the key properties of N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-butyl-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide?
N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-butyl-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide has a molecular weight of 404.54 g/mol, XLogP of 2.92, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-butyl-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide is sourced from PubChem (CID 24979006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).