5-[[(3S,4S)-4-amino-1,1-dioxothian-3-yl]amino]-3-(3-chloro-1H-indol-2-yl)pyrazine-2-carboxamide

C18H19ClN6O3S — CID 118372953

IUPAC5-[[(3S,4S)-4-amino-1,1-dioxothian-3-yl]amino]-3-(3-chloro-1H-indol-2-yl)pyrazine-2-carboxamide
SMILESNC(=O)c1ncc(N[C@@H]2CS(=O)(=O)CC[C@@H]2N)nc1-c1[nH]c2ccccc2c1Cl
InChIInChI=1S/C18H19ClN6O3S/c19-14-9-3-1-2-4-11(9)24-15(14)16-17(18(21)26)22-7-13(25-16)23-12-8-29(27,28)6-5-10(12)20/h1-4,7,10,12,24H,5-6,8,20H2,(H2,21,26)(H,23,25)/t10-,12+/m0/s1
InChIKeyPBUJABMSRMSWKR-CMPLNLGQSA-N
MW434.91 g/mol
LogP1.30
Rot. Bonds4

About 5-[[(3S,4S)-4-amino-1,1-dioxothian-3-yl]amino]-3-(3-chloro-1H-indol-2-yl)pyrazine-2-carboxamide

5-[[(3S,4S)-4-amino-1,1-dioxothian-3-yl]amino]-3-(3-chloro-1H-indol-2-yl)pyrazine-2-carboxamide (PubChem CID 118372953) has the molecular formula C18H19ClN6O3S and a molecular weight of 434.91 g/mol. Its IUPAC name is 5-[[(3S,4S)-4-amino-1,1-dioxothian-3-yl]amino]-3-(3-chloro-1H-indol-2-yl)pyrazine-2-carboxamide.

Molecular Properties

Compound Name5-[[(3S,4S)-4-amino-1,1-dioxothian-3-yl]amino]-3-(3-chloro-1H-indol-2-yl)pyrazine-2-carboxamide
PubChem CID118372953
Molecular FormulaC18H19ClN6O3S
Molecular Weight434.91 g/mol
Exact Mass434.09
IUPAC Name5-[[(3S,4S)-4-amino-1,1-dioxothian-3-yl]amino]-3-(3-chloro-1H-indol-2-yl)pyrazine-2-carboxamide
SMILESNC(=O)c1ncc(N[C@@H]2CS(=O)(=O)CC[C@@H]2N)nc1-c1[nH]c2ccccc2c1Cl
InChIInChI=1S/C18H19ClN6O3S/c19-14-9-3-1-2-4-11(9)24-15(14)16-17(18(21)26)22-7-13(25-16)23-12-8-29(27,28)6-5-10(12)20/h1-4,7,10,12,24H,5-6,8,20H2,(H2,21,26)(H,23,25)/t10-,12+/m0/s1
InChIKeyPBUJABMSRMSWKR-CMPLNLGQSA-N
XLogP1.30
TPSA156.85 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.91
LogP ≤ 51.30
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[[(3S,4S)-4-amino-1,1-dioxothian-3-yl]amino]-3-(3-chloro-1H-indol-2-yl)pyrazine-2-carboxamide?
The IUPAC name of 5-[[(3S,4S)-4-amino-1,1-dioxothian-3-yl]amino]-3-(3-chloro-1H-indol-2-yl)pyrazine-2-carboxamide (CID 118372953) is 5-[[(3S,4S)-4-amino-1,1-dioxothian-3-yl]amino]-3-(3-chloro-1H-indol-2-yl)pyrazine-2-carboxamide.
What is the SMILES notation for 5-[[(3S,4S)-4-amino-1,1-dioxothian-3-yl]amino]-3-(3-chloro-1H-indol-2-yl)pyrazine-2-carboxamide?
The canonical SMILES for 5-[[(3S,4S)-4-amino-1,1-dioxothian-3-yl]amino]-3-(3-chloro-1H-indol-2-yl)pyrazine-2-carboxamide is NC(=O)c1ncc(N[C@@H]2CS(=O)(=O)CC[C@@H]2N)nc1-c1[nH]c2ccccc2c1Cl.
What is the InChIKey of 5-[[(3S,4S)-4-amino-1,1-dioxothian-3-yl]amino]-3-(3-chloro-1H-indol-2-yl)pyrazine-2-carboxamide?
The InChIKey is PBUJABMSRMSWKR-CMPLNLGQSA-N. The full InChI is InChI=1S/C18H19ClN6O3S/c19-14-9-3-1-2-4-11(9)24-15(14)16-17(18(21)26)22-7-13(25-16)23-12-8-29(27,28)6-5-10(12)20/h1-4,7,10,12,24H,5-6,8,20H2,(H2,21,26)(H,23,25)/t10-,12+/m0/s1.
What are the key properties of 5-[[(3S,4S)-4-amino-1,1-dioxothian-3-yl]amino]-3-(3-chloro-1H-indol-2-yl)pyrazine-2-carboxamide?
5-[[(3S,4S)-4-amino-1,1-dioxothian-3-yl]amino]-3-(3-chloro-1H-indol-2-yl)pyrazine-2-carboxamide has a molecular weight of 434.91 g/mol, XLogP of 1.30, 4 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(3S,4S)-4-amino-1,1-dioxothian-3-yl]amino]-3-(3-chloro-1H-indol-2-yl)pyrazine-2-carboxamide is sourced from PubChem (CID 118372953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).