N-[5-[(5-chlorothiophen-2-yl)sulfinylcarbamoylamino]-2-pyridinyl]-4-(ethylamino)-N-formyl-2-(methylamino)benzamide

C21H21ClN6O4S2 — CID 142210817

IUPACN-[5-[(5-chlorothiophen-2-yl)sulfinylcarbamoylamino]-2-pyridinyl]-4-(ethylamino)-N-formyl-2-(methylamino)benzamide
SMILESCCNc1ccc(C(=O)N(C=O)c2ccc(NC(=O)NS(=O)c3ccc(Cl)s3)cn2)c(NC)c1
InChIInChI=1S/C21H21ClN6O4S2/c1-3-24-13-4-6-15(16(10-13)23-2)20(30)28(12-29)18-8-5-14(11-25-18)26-21(31)27-34(32)19-9-7-17(22)33-19/h4-12,23-24H,3H2,1-2H3,(H2,26,27,31)
InChIKeyPNBYZXCQXKULOF-UHFFFAOYSA-N
MW521.02 g/mol
LogP3.92
Rot. Bonds9

About N-[5-[(5-chlorothiophen-2-yl)sulfinylcarbamoylamino]-2-pyridinyl]-4-(ethylamino)-N-formyl-2-(methylamino)benzamide

N-[5-[(5-chlorothiophen-2-yl)sulfinylcarbamoylamino]-2-pyridinyl]-4-(ethylamino)-N-formyl-2-(methylamino)benzamide (PubChem CID 142210817) has the molecular formula C21H21ClN6O4S2 and a molecular weight of 521.02 g/mol. Its IUPAC name is N-[5-[(5-chlorothiophen-2-yl)sulfinylcarbamoylamino]-2-pyridinyl]-4-(ethylamino)-N-formyl-2-(methylamino)benzamide.

Molecular Properties

Compound NameN-[5-[(5-chlorothiophen-2-yl)sulfinylcarbamoylamino]-2-pyridinyl]-4-(ethylamino)-N-formyl-2-(methylamino)benzamide
PubChem CID142210817
Molecular FormulaC21H21ClN6O4S2
Molecular Weight521.02 g/mol
Exact Mass520.08
IUPAC NameN-[5-[(5-chlorothiophen-2-yl)sulfinylcarbamoylamino]-2-pyridinyl]-4-(ethylamino)-N-formyl-2-(methylamino)benzamide
SMILESCCNc1ccc(C(=O)N(C=O)c2ccc(NC(=O)NS(=O)c3ccc(Cl)s3)cn2)c(NC)c1
InChIInChI=1S/C21H21ClN6O4S2/c1-3-24-13-4-6-15(16(10-13)23-2)20(30)28(12-29)18-8-5-14(11-25-18)26-21(31)27-34(32)19-9-7-17(22)33-19/h4-12,23-24H,3H2,1-2H3,(H2,26,27,31)
InChIKeyPNBYZXCQXKULOF-UHFFFAOYSA-N
XLogP3.92
TPSA132.53 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.02
LogP ≤ 53.92
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[5-[(5-chlorothiophen-2-yl)sulfinylcarbamoylamino]-2-pyridinyl]-4-(ethylamino)-N-formyl-2-(methylamino)benzamide?
The IUPAC name of N-[5-[(5-chlorothiophen-2-yl)sulfinylcarbamoylamino]-2-pyridinyl]-4-(ethylamino)-N-formyl-2-(methylamino)benzamide (CID 142210817) is N-[5-[(5-chlorothiophen-2-yl)sulfinylcarbamoylamino]-2-pyridinyl]-4-(ethylamino)-N-formyl-2-(methylamino)benzamide.
What is the SMILES notation for N-[5-[(5-chlorothiophen-2-yl)sulfinylcarbamoylamino]-2-pyridinyl]-4-(ethylamino)-N-formyl-2-(methylamino)benzamide?
The canonical SMILES for N-[5-[(5-chlorothiophen-2-yl)sulfinylcarbamoylamino]-2-pyridinyl]-4-(ethylamino)-N-formyl-2-(methylamino)benzamide is CCNc1ccc(C(=O)N(C=O)c2ccc(NC(=O)NS(=O)c3ccc(Cl)s3)cn2)c(NC)c1.
What is the InChIKey of N-[5-[(5-chlorothiophen-2-yl)sulfinylcarbamoylamino]-2-pyridinyl]-4-(ethylamino)-N-formyl-2-(methylamino)benzamide?
The InChIKey is PNBYZXCQXKULOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN6O4S2/c1-3-24-13-4-6-15(16(10-13)23-2)20(30)28(12-29)18-8-5-14(11-25-18)26-21(31)27-34(32)19-9-7-17(22)33-19/h4-12,23-24H,3H2,1-2H3,(H2,26,27,31).
What are the key properties of N-[5-[(5-chlorothiophen-2-yl)sulfinylcarbamoylamino]-2-pyridinyl]-4-(ethylamino)-N-formyl-2-(methylamino)benzamide?
N-[5-[(5-chlorothiophen-2-yl)sulfinylcarbamoylamino]-2-pyridinyl]-4-(ethylamino)-N-formyl-2-(methylamino)benzamide has a molecular weight of 521.02 g/mol, XLogP of 3.92, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(5-chlorothiophen-2-yl)sulfinylcarbamoylamino]-2-pyridinyl]-4-(ethylamino)-N-formyl-2-(methylamino)benzamide is sourced from PubChem (CID 142210817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).