[4-carbamimidoyl-2-[[(3S)-3-[(4-chlorothieno[3,2-c]pyridin-2-yl)sulfonylamino]-2-oxopyrrolidin-1-yl]methyl]phenyl] 2,2,2-trifluoroacetate

C21H17ClF3N5O5S2 — CID 22883610

IUPAC[4-carbamimidoyl-2-[[(3S)-3-[(4-chlorothieno[3,2-c]pyridin-2-yl)sulfonylamino]-2-oxopyrrolidin-1-yl]methyl]phenyl] 2,2,2-trifluoroacetate
SMILES[H]/N=C(\N)c1ccc(OC(=O)C(F)(F)F)c(CN2CC[C@H](NS(=O)(=O)c3cc4c(Cl)nccc4s3)C2=O)c1
InChIInChI=1S/C21H17ClF3N5O5S2/c22-17-12-8-16(36-15(12)3-5-28-17)37(33,34)29-13-4-6-30(19(13)31)9-11-7-10(18(26)27)1-2-14(11)35-20(32)21(23,24)25/h1-3,5,7-8,13,29H,4,6,9H2,(H3,26,27)/t13-/m0/s1
InChIKeyRFSDXPKFJREWJS-ZDUSSCGKSA-N
MW575.98 g/mol
LogP2.78
Rot. Bonds7

About [4-carbamimidoyl-2-[[(3S)-3-[(4-chlorothieno[3,2-c]pyridin-2-yl)sulfonylamino]-2-oxopyrrolidin-1-yl]methyl]phenyl] 2,2,2-trifluoroacetate

[4-carbamimidoyl-2-[[(3S)-3-[(4-chlorothieno[3,2-c]pyridin-2-yl)sulfonylamino]-2-oxopyrrolidin-1-yl]methyl]phenyl] 2,2,2-trifluoroacetate (PubChem CID 22883610) has the molecular formula C21H17ClF3N5O5S2 and a molecular weight of 575.98 g/mol. Its IUPAC name is [4-carbamimidoyl-2-[[(3S)-3-[(4-chlorothieno[3,2-c]pyridin-2-yl)sulfonylamino]-2-oxopyrrolidin-1-yl]methyl]phenyl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[4-carbamimidoyl-2-[[(3S)-3-[(4-chlorothieno[3,2-c]pyridin-2-yl)sulfonylamino]-2-oxopyrrolidin-1-yl]methyl]phenyl] 2,2,2-trifluoroacetate
PubChem CID22883610
Molecular FormulaC21H17ClF3N5O5S2
Molecular Weight575.98 g/mol
Exact Mass575.03
IUPAC Name[4-carbamimidoyl-2-[[(3S)-3-[(4-chlorothieno[3,2-c]pyridin-2-yl)sulfonylamino]-2-oxopyrrolidin-1-yl]methyl]phenyl] 2,2,2-trifluoroacetate
SMILES[H]/N=C(\N)c1ccc(OC(=O)C(F)(F)F)c(CN2CC[C@H](NS(=O)(=O)c3cc4c(Cl)nccc4s3)C2=O)c1
InChIInChI=1S/C21H17ClF3N5O5S2/c22-17-12-8-16(36-15(12)3-5-28-17)37(33,34)29-13-4-6-30(19(13)31)9-11-7-10(18(26)27)1-2-14(11)35-20(32)21(23,24)25/h1-3,5,7-8,13,29H,4,6,9H2,(H3,26,27)/t13-/m0/s1
InChIKeyRFSDXPKFJREWJS-ZDUSSCGKSA-N
XLogP2.78
TPSA155.54 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500575.98
LogP ≤ 52.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-carbamimidoyl-2-[[(3S)-3-[(4-chlorothieno[3,2-c]pyridin-2-yl)sulfonylamino]-2-oxopyrrolidin-1-yl]methyl]phenyl] 2,2,2-trifluoroacetate?
The IUPAC name of [4-carbamimidoyl-2-[[(3S)-3-[(4-chlorothieno[3,2-c]pyridin-2-yl)sulfonylamino]-2-oxopyrrolidin-1-yl]methyl]phenyl] 2,2,2-trifluoroacetate (CID 22883610) is [4-carbamimidoyl-2-[[(3S)-3-[(4-chlorothieno[3,2-c]pyridin-2-yl)sulfonylamino]-2-oxopyrrolidin-1-yl]methyl]phenyl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [4-carbamimidoyl-2-[[(3S)-3-[(4-chlorothieno[3,2-c]pyridin-2-yl)sulfonylamino]-2-oxopyrrolidin-1-yl]methyl]phenyl] 2,2,2-trifluoroacetate?
The canonical SMILES for [4-carbamimidoyl-2-[[(3S)-3-[(4-chlorothieno[3,2-c]pyridin-2-yl)sulfonylamino]-2-oxopyrrolidin-1-yl]methyl]phenyl] 2,2,2-trifluoroacetate is [H]/N=C(\N)c1ccc(OC(=O)C(F)(F)F)c(CN2CC[C@H](NS(=O)(=O)c3cc4c(Cl)nccc4s3)C2=O)c1.
What is the InChIKey of [4-carbamimidoyl-2-[[(3S)-3-[(4-chlorothieno[3,2-c]pyridin-2-yl)sulfonylamino]-2-oxopyrrolidin-1-yl]methyl]phenyl] 2,2,2-trifluoroacetate?
The InChIKey is RFSDXPKFJREWJS-ZDUSSCGKSA-N. The full InChI is InChI=1S/C21H17ClF3N5O5S2/c22-17-12-8-16(36-15(12)3-5-28-17)37(33,34)29-13-4-6-30(19(13)31)9-11-7-10(18(26)27)1-2-14(11)35-20(32)21(23,24)25/h1-3,5,7-8,13,29H,4,6,9H2,(H3,26,27)/t13-/m0/s1.
What are the key properties of [4-carbamimidoyl-2-[[(3S)-3-[(4-chlorothieno[3,2-c]pyridin-2-yl)sulfonylamino]-2-oxopyrrolidin-1-yl]methyl]phenyl] 2,2,2-trifluoroacetate?
[4-carbamimidoyl-2-[[(3S)-3-[(4-chlorothieno[3,2-c]pyridin-2-yl)sulfonylamino]-2-oxopyrrolidin-1-yl]methyl]phenyl] 2,2,2-trifluoroacetate has a molecular weight of 575.98 g/mol, XLogP of 2.78, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-carbamimidoyl-2-[[(3S)-3-[(4-chlorothieno[3,2-c]pyridin-2-yl)sulfonylamino]-2-oxopyrrolidin-1-yl]methyl]phenyl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 22883610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).