N-(1,3-benzodioxol-5-ylmethyl)-4-[2-[(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]-4-oxothieno[3,2-d]pyrimidin-3-yl]butanamide

C27H22ClN5O5S2 — CID 5020048

IUPACN-(1,3-benzodioxol-5-ylmethyl)-4-[2-[(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]-4-oxothieno[3,2-d]pyrimidin-3-yl]butanamide
SMILESO=C(CCCn1c(SCc2cc(=O)n3cc(Cl)ccc3n2)nc2ccsc2c1=O)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C27H22ClN5O5S2/c28-17-4-6-22-30-18(11-24(35)33(22)13-17)14-40-27-31-19-7-9-39-25(19)26(36)32(27)8-1-2-23(34)29-12-16-3-5-20-21(10-16)38-15-37-20/h3-7,9-11,13H,1-2,8,12,14-15H2,(H,29,34)
InChIKeyYHEPMBKRPNPOAZ-UHFFFAOYSA-N
MW596.09 g/mol
LogP4.24
Rot. Bonds9

About N-(1,3-benzodioxol-5-ylmethyl)-4-[2-[(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]-4-oxothieno[3,2-d]pyrimidin-3-yl]butanamide

N-(1,3-benzodioxol-5-ylmethyl)-4-[2-[(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]-4-oxothieno[3,2-d]pyrimidin-3-yl]butanamide (PubChem CID 5020048) has the molecular formula C27H22ClN5O5S2 and a molecular weight of 596.09 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-4-[2-[(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]-4-oxothieno[3,2-d]pyrimidin-3-yl]butanamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-4-[2-[(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]-4-oxothieno[3,2-d]pyrimidin-3-yl]butanamide
PubChem CID5020048
Molecular FormulaC27H22ClN5O5S2
Molecular Weight596.09 g/mol
Exact Mass595.08
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-4-[2-[(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]-4-oxothieno[3,2-d]pyrimidin-3-yl]butanamide
SMILESO=C(CCCn1c(SCc2cc(=O)n3cc(Cl)ccc3n2)nc2ccsc2c1=O)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C27H22ClN5O5S2/c28-17-4-6-22-30-18(11-24(35)33(22)13-17)14-40-27-31-19-7-9-39-25(19)26(36)32(27)8-1-2-23(34)29-12-16-3-5-20-21(10-16)38-15-37-20/h3-7,9-11,13H,1-2,8,12,14-15H2,(H,29,34)
InChIKeyYHEPMBKRPNPOAZ-UHFFFAOYSA-N
XLogP4.24
TPSA116.82 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.09
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze N-(1,3-benzodioxol-5-ylmethyl)-4-[2-[(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]-4-oxothieno[3,2-d]pyrimidin-3-yl]butanamide with MolForge

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Related Compounds

4-[6-[(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]-8-oxo-[1,3]dioxolo[4,5-g]quinazolin-7-yl]-N-[(4-methoxyphenyl)methyl]butanamide
CID 46369907
N-benzyl-4-[2-[(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]-4-oxoquinazolin-3-yl]butanamide
CID 5097573
N-(1,3-benzodioxol-5-ylmethyl)-4-[2-[(3-nitrophenyl)methylsulfanyl]-4-oxothieno[3,2-d]pyrimidin-3-yl]butanamide
CID 5020051
6-[2-[(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]-4-oxothieno[3,2-d]pyrimidin-3-yl]-N-(4-methoxyphenyl)hexanamide
CID 5004765
6-[2-[(2,5-dimethylphenyl)methylsulfanyl]-4-oxothieno[3,2-d]pyrimidin-3-yl]-N-[(4-methylphenyl)methyl]hexanamide
CID 3292192
3-(1,3-benzodioxol-5-ylmethyl)-2-[(3-chlorophenyl)methylsulfanyl]thieno[3,2-d]pyrimidin-4-one
CID 53366503
3-(4-bromophenyl)-2-[(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]thieno[3,2-d]pyrimidin-4-one
CID 4146311
2-[(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]-3-(4-fluorophenyl)thieno[3,2-d]pyrimidin-4-one
CID 4146313
N-(1,3-benzodioxol-5-ylmethyl)-4-[6-[2-(furan-2-ylmethylamino)-2-oxoethyl]sulfanyl-8-oxo-[1,3]dioxolo[4,5-g]quinazolin-7-yl]butanamide
CID 46369926
N-(1,3-benzodioxol-5-ylmethyl)-4-[8-oxo-6-[2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl]sulfanyl-[1,3]dioxolo[4,5-g]quinazolin-7-yl]butanamide
CID 98359903
N-(1,3-benzodioxol-5-ylmethyl)-6-[6-[2-(2-methoxyethylamino)-2-oxoethyl]sulfanyl-8-oxo-[1,3]dioxolo[4,5-g]quinazolin-7-yl]hexanamide
CID 5323199
N-(1,3-benzodioxol-5-ylmethyl)-6-[1-[(3-chlorophenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]hexanamide
CID 22428168

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-4-[2-[(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]-4-oxothieno[3,2-d]pyrimidin-3-yl]butanamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-4-[2-[(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]-4-oxothieno[3,2-d]pyrimidin-3-yl]butanamide (CID 5020048) is N-(1,3-benzodioxol-5-ylmethyl)-4-[2-[(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]-4-oxothieno[3,2-d]pyrimidin-3-yl]butanamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-4-[2-[(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]-4-oxothieno[3,2-d]pyrimidin-3-yl]butanamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-4-[2-[(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]-4-oxothieno[3,2-d]pyrimidin-3-yl]butanamide is O=C(CCCn1c(SCc2cc(=O)n3cc(Cl)ccc3n2)nc2ccsc2c1=O)NCc1ccc2c(c1)OCO2.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-4-[2-[(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]-4-oxothieno[3,2-d]pyrimidin-3-yl]butanamide?
The InChIKey is YHEPMBKRPNPOAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22ClN5O5S2/c28-17-4-6-22-30-18(11-24(35)33(22)13-17)14-40-27-31-19-7-9-39-25(19)26(36)32(27)8-1-2-23(34)29-12-16-3-5-20-21(10-16)38-15-37-20/h3-7,9-11,13H,1-2,8,12,14-15H2,(H,29,34).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-4-[2-[(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]-4-oxothieno[3,2-d]pyrimidin-3-yl]butanamide?
N-(1,3-benzodioxol-5-ylmethyl)-4-[2-[(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]-4-oxothieno[3,2-d]pyrimidin-3-yl]butanamide has a molecular weight of 596.09 g/mol, XLogP of 4.24, 9 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-4-[2-[(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]-4-oxothieno[3,2-d]pyrimidin-3-yl]butanamide is sourced from PubChem (CID 5020048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).