4-(1,3-dimethyl-2,4-dioxo-5H-pyrrolo[3,2-d]pyrimidin-6-yl)-N-[1-(thiophen-2-ylmethyl)piperidin-4-yl]benzenesulfonamide

C24H27N5O4S2 — CID 68894306

IUPAC4-(1,3-dimethyl-2,4-dioxo-5H-pyrrolo[3,2-d]pyrimidin-6-yl)-N-[1-(thiophen-2-ylmethyl)piperidin-4-yl]benzenesulfonamide
SMILESCn1c(=O)c2[nH]c(-c3ccc(S(=O)(=O)NC4CCN(Cc5cccs5)CC4)cc3)cc2n(C)c1=O
InChIInChI=1S/C24H27N5O4S2/c1-27-21-14-20(25-22(21)23(30)28(2)24(27)31)16-5-7-19(8-6-16)35(32,33)26-17-9-11-29(12-10-17)15-18-4-3-13-34-18/h3-8,13-14,17,25-26H,9-12,15H2,1-2H3
InChIKeyFIKUQSFXHZQAFC-UHFFFAOYSA-N
MW513.65 g/mol
LogP2.24
Rot. Bonds6

About 4-(1,3-dimethyl-2,4-dioxo-5H-pyrrolo[3,2-d]pyrimidin-6-yl)-N-[1-(thiophen-2-ylmethyl)piperidin-4-yl]benzenesulfonamide

4-(1,3-dimethyl-2,4-dioxo-5H-pyrrolo[3,2-d]pyrimidin-6-yl)-N-[1-(thiophen-2-ylmethyl)piperidin-4-yl]benzenesulfonamide (PubChem CID 68894306) has the molecular formula C24H27N5O4S2 and a molecular weight of 513.65 g/mol. Its IUPAC name is 4-(1,3-dimethyl-2,4-dioxo-5H-pyrrolo[3,2-d]pyrimidin-6-yl)-N-[1-(thiophen-2-ylmethyl)piperidin-4-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-(1,3-dimethyl-2,4-dioxo-5H-pyrrolo[3,2-d]pyrimidin-6-yl)-N-[1-(thiophen-2-ylmethyl)piperidin-4-yl]benzenesulfonamide
PubChem CID68894306
Molecular FormulaC24H27N5O4S2
Molecular Weight513.65 g/mol
Exact Mass513.15
IUPAC Name4-(1,3-dimethyl-2,4-dioxo-5H-pyrrolo[3,2-d]pyrimidin-6-yl)-N-[1-(thiophen-2-ylmethyl)piperidin-4-yl]benzenesulfonamide
SMILESCn1c(=O)c2[nH]c(-c3ccc(S(=O)(=O)NC4CCN(Cc5cccs5)CC4)cc3)cc2n(C)c1=O
InChIInChI=1S/C24H27N5O4S2/c1-27-21-14-20(25-22(21)23(30)28(2)24(27)31)16-5-7-19(8-6-16)35(32,33)26-17-9-11-29(12-10-17)15-18-4-3-13-34-18/h3-8,13-14,17,25-26H,9-12,15H2,1-2H3
InChIKeyFIKUQSFXHZQAFC-UHFFFAOYSA-N
XLogP2.24
TPSA109.20 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.65
LogP ≤ 52.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 4-(1,3-dimethyl-2,4-dioxo-5H-pyrrolo[3,2-d]pyrimidin-6-yl)-N-[1-(thiophen-2-ylmethyl)piperidin-4-yl]benzenesulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-(1,3-dimethyl-2,4-dioxo-5H-pyrrolo[3,2-d]pyrimidin-6-yl)-N-[1-(thiophen-2-ylmethyl)piperidin-4-yl]benzenesulfonamide?
The IUPAC name of 4-(1,3-dimethyl-2,4-dioxo-5H-pyrrolo[3,2-d]pyrimidin-6-yl)-N-[1-(thiophen-2-ylmethyl)piperidin-4-yl]benzenesulfonamide (CID 68894306) is 4-(1,3-dimethyl-2,4-dioxo-5H-pyrrolo[3,2-d]pyrimidin-6-yl)-N-[1-(thiophen-2-ylmethyl)piperidin-4-yl]benzenesulfonamide.
What is the SMILES notation for 4-(1,3-dimethyl-2,4-dioxo-5H-pyrrolo[3,2-d]pyrimidin-6-yl)-N-[1-(thiophen-2-ylmethyl)piperidin-4-yl]benzenesulfonamide?
The canonical SMILES for 4-(1,3-dimethyl-2,4-dioxo-5H-pyrrolo[3,2-d]pyrimidin-6-yl)-N-[1-(thiophen-2-ylmethyl)piperidin-4-yl]benzenesulfonamide is Cn1c(=O)c2[nH]c(-c3ccc(S(=O)(=O)NC4CCN(Cc5cccs5)CC4)cc3)cc2n(C)c1=O.
What is the InChIKey of 4-(1,3-dimethyl-2,4-dioxo-5H-pyrrolo[3,2-d]pyrimidin-6-yl)-N-[1-(thiophen-2-ylmethyl)piperidin-4-yl]benzenesulfonamide?
The InChIKey is FIKUQSFXHZQAFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N5O4S2/c1-27-21-14-20(25-22(21)23(30)28(2)24(27)31)16-5-7-19(8-6-16)35(32,33)26-17-9-11-29(12-10-17)15-18-4-3-13-34-18/h3-8,13-14,17,25-26H,9-12,15H2,1-2H3.
What are the key properties of 4-(1,3-dimethyl-2,4-dioxo-5H-pyrrolo[3,2-d]pyrimidin-6-yl)-N-[1-(thiophen-2-ylmethyl)piperidin-4-yl]benzenesulfonamide?
4-(1,3-dimethyl-2,4-dioxo-5H-pyrrolo[3,2-d]pyrimidin-6-yl)-N-[1-(thiophen-2-ylmethyl)piperidin-4-yl]benzenesulfonamide has a molecular weight of 513.65 g/mol, XLogP of 2.24, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-dimethyl-2,4-dioxo-5H-pyrrolo[3,2-d]pyrimidin-6-yl)-N-[1-(thiophen-2-ylmethyl)piperidin-4-yl]benzenesulfonamide is sourced from PubChem (CID 68894306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).